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Nd3GdZr4O14

Alexandria ALEX

Alex-ID: agm005251397 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd3GdZr4O14
Alex-ID
agm005251397
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
301.99
ų
Cell a
7.5669
Å
Cell b
7.5669
Å
Cell c
7.5669
Å
α angle
59.37
°
β angle
59.37
°
γ angle
59.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3GdZr4O14
Nd
3.00 · 13.6%
Gd
1.00 · 4.5%
Zr
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.3434
eV/atom
Formation energy
-3.5030
eV/atom
Corrected total energy
-209.0713
eV
Raw total energy
-199.2392
eV

Electronic Structure

Indirect band gap
0.0101
eV
Direct band gap
0.0864
eV
DOS at Fermi level
2.0795
Total magnetisation
6.9576
μB

Additional Information

Prototype ID

AB3C4D14_27_spg166

Decomposition

Nd2Zr2O7 Gd2O3 ZrO2

Computed at

2023-05-09 03:35:03.865549

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005251397).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005251397
data_agm005251397
_cell_length_a     7.56688
_cell_length_b     7.56688
_cell_length_c     7.56688
_cell_angle_alpha  59.37230
_cell_angle_beta   59.37230
_cell_angle_gamma  59.37230
_cell_volume       301.98571
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Gd1 Gd 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.00000 0.50000 0.00000 1.00000
  O1 O 0.87177 0.87177 0.87177 1.00000
  O2 O 0.12823 0.12823 0.12823 1.00000
  O3 O 0.12541 0.62619 0.62619 1.00000
  O4 O 0.63281 0.11623 0.11623 1.00000
  O5 O 0.62619 0.62619 0.12541 1.00000
  O6 O 0.11623 0.11623 0.63281 1.00000
  O7 O 0.11623 0.63281 0.11623 1.00000
  O8 O 0.62619 0.12541 0.62619 1.00000
  O9 O 0.87459 0.37381 0.37381 1.00000
  O10 O 0.36719 0.88377 0.88377 1.00000
  O11 O 0.37381 0.37381 0.87459 1.00000
  O12 O 0.88377 0.88377 0.36719 1.00000
  O13 O 0.88377 0.36719 0.88377 1.00000
  O14 O 0.37381 0.87459 0.37381 1.00000
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